Pressure effect on the structural, elastic and electronic properties of Nb2AC (A = S and In) phases; ab initio study AITranslate

Basic Information:

DOI：https://doi.org/10.1016/j.commatsci.2013.08.010

Chinese Library Classification Number:

Citation Information:

Highlights • The unit cell volume decreases from Nb2InC to Nb2SC under pressure. • The elastic constants increase monotonically as the pressure increases. • The Debye temperature increase from Nb2InC to Nb2SC as the pressure increases. • The N (EF = 0) decrease in Nb2InC and increase in Nb2SC under pressure. The structural parameters, elastic and electronic properties of Nb2AC (A = S and In) phases were investigated under pressure using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation. We find that the effect of pressure on the crystal structure reflects in a compression of the unit cell-volume, mainly along the c-axis. On the other hand, the elastic constants, elastic modulus and the Debye temperature θD increase monotonically as the pressure increases. The relationship between brittleness and ductility shows that Nb2AC are brittle at 0 GPa and only the Nb2SC phase tended to be ductile under pressure from 4 GPa to 10 GPa. Finally, we find that the density of states at the Fermi level decrease in the Nb2InC phase and increase in Nb2SC phase under pressure.